2-[[5-[3-[4-(dimethylamino)phenyl]-2-benzothiophen-1-yl]thiophen-2-yl]methylidene]propanedinitrile

C24H17N3S2 — CID 11718538

IUPAC2-[[5-[3-[4-(dimethylamino)phenyl]-2-benzothiophen-1-yl]thiophen-2-yl]methylidene]propanedinitrile
SMILESCN(C)c1ccc(-c2sc(-c3ccc(C=C(C#N)C#N)s3)c3ccccc23)cc1
InChIInChI=1S/C24H17N3S2/c1-27(2)18-9-7-17(8-10-18)23-20-5-3-4-6-21(20)24(29-23)22-12-11-19(28-22)13-16(14-25)15-26/h3-13H,1-2H3
InChIKeyYTICKEWEXAVZKY-UHFFFAOYSA-N
MW411.56 g/mol
LogP6.79
Rot. Bonds4

About 2-[[5-[3-[4-(dimethylamino)phenyl]-2-benzothiophen-1-yl]thiophen-2-yl]methylidene]propanedinitrile

2-[[5-[3-[4-(dimethylamino)phenyl]-2-benzothiophen-1-yl]thiophen-2-yl]methylidene]propanedinitrile (PubChem CID 11718538) has the molecular formula C24H17N3S2 and a molecular weight of 411.56 g/mol. Its IUPAC name is 2-[[5-[3-[4-(dimethylamino)phenyl]-2-benzothiophen-1-yl]thiophen-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-[3-[4-(dimethylamino)phenyl]-2-benzothiophen-1-yl]thiophen-2-yl]methylidene]propanedinitrile
PubChem CID11718538
Molecular FormulaC24H17N3S2
Molecular Weight411.56 g/mol
Exact Mass411.09
IUPAC Name2-[[5-[3-[4-(dimethylamino)phenyl]-2-benzothiophen-1-yl]thiophen-2-yl]methylidene]propanedinitrile
SMILESCN(C)c1ccc(-c2sc(-c3ccc(C=C(C#N)C#N)s3)c3ccccc23)cc1
InChIInChI=1S/C24H17N3S2/c1-27(2)18-9-7-17(8-10-18)23-20-5-3-4-6-21(20)24(29-23)22-12-11-19(28-22)13-16(14-25)15-26/h3-13H,1-2H3
InChIKeyYTICKEWEXAVZKY-UHFFFAOYSA-N
XLogP6.79
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.56
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[[5-[5-[(E)-2-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 102205328
(E)-2-cyano-3-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 71276286
2-[[5-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 137477240
2-[[5-[5-(5-naphthalen-1-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 177465509
2-[[5-[5-(1-methylpyrrol-2-yl)thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 132516004
2-[[5-[4-(N-phenylanilino)phenyl]thieno[3,2-b]thiophen-2-yl]methylidene]propanedinitrile
CID 171922430
(E)-2-cyano-3-[5-[7-[4-(N-phenylanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]prop-2-enoic acid
CID 102592658
2-[[5-[11-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 167236664
2-[[5-[3-(4-methoxyphenyl)-2-benzothiophen-1-yl]-3,4-dimethylthieno[2,3-b]thiophen-2-yl]methylidene]propanedinitrile
CID 139233047
2-[[5-[5-[4-[4-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]thiophen-2-yl]-N-[4-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]thiophen-2-yl]-2-methoxyphenyl]-2-methoxyanilino]-3-methoxyphenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 132934402
2-[[4-[2,2-bis[4-(dimethylamino)phenyl]-1-phenylethenyl]phenyl]methylidene]propanedinitrile
CID 118474785
2-[[5-[5-[9,9-dibutyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 102033930

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-[4-(dimethylamino)phenyl]-2-benzothiophen-1-yl]thiophen-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-[3-[4-(dimethylamino)phenyl]-2-benzothiophen-1-yl]thiophen-2-yl]methylidene]propanedinitrile (CID 11718538) is 2-[[5-[3-[4-(dimethylamino)phenyl]-2-benzothiophen-1-yl]thiophen-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-[3-[4-(dimethylamino)phenyl]-2-benzothiophen-1-yl]thiophen-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-[3-[4-(dimethylamino)phenyl]-2-benzothiophen-1-yl]thiophen-2-yl]methylidene]propanedinitrile is CN(C)c1ccc(-c2sc(-c3ccc(C=C(C#N)C#N)s3)c3ccccc23)cc1.
What is the InChIKey of 2-[[5-[3-[4-(dimethylamino)phenyl]-2-benzothiophen-1-yl]thiophen-2-yl]methylidene]propanedinitrile?
The InChIKey is YTICKEWEXAVZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3S2/c1-27(2)18-9-7-17(8-10-18)23-20-5-3-4-6-21(20)24(29-23)22-12-11-19(28-22)13-16(14-25)15-26/h3-13H,1-2H3.
What are the key properties of 2-[[5-[3-[4-(dimethylamino)phenyl]-2-benzothiophen-1-yl]thiophen-2-yl]methylidene]propanedinitrile?
2-[[5-[3-[4-(dimethylamino)phenyl]-2-benzothiophen-1-yl]thiophen-2-yl]methylidene]propanedinitrile has a molecular weight of 411.56 g/mol, XLogP of 6.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-[4-(dimethylamino)phenyl]-2-benzothiophen-1-yl]thiophen-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 11718538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).